A New Paradigm for Known Metabolite Identification in Metabonomics/Metabolomics: Metabolite Identification Efficiency
A New Paradigm for Known Metabolite Identification in Metabonomics/Metabolomics: Metabolite Identification Efficiency
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DOI：
10.1016/j.csbj.2015.01.002
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发表时间：
2015-01-01
影响因子：
6
通讯作者：
Everett, Jeremy R.
中科院分区：
文献类型：
--
作者：
Everett, Jeremy R.
提出了一种新的范例，用于评估在代谢组学研究中使用NMR光谱方法识别已知代谢物的置信度。这种新的范例是基于从NMR光谱中检索的代谢物鉴定信息的量相对于代谢物的分子大小的分析。提出了几个新的指标，包括：代谢物识别效率（MIE）和代谢物识别碳效率（MICE），这两个都可以很容易地计算。这些指标，加上一些准则，可以用来提供一个更好的指示已知代谢物鉴定的代谢组学研究的信心比现有的方法。由于非靶向代谢组学研究中已知代谢物的鉴定是目前科学面临的关键瓶颈之一，因此希望这些基于分子光谱信息学的概念将在该领域中找到实用性。(C)2015年的埃弗雷特。由Elsevier B. V.代表计算和结构生物技术研究网络出版。这是一个在CC BY许可证下的开放获取文章（http：//creativecommons.org/licenses/by/4.0/）。
A new paradigm is proposed for assessing confidence in the identification of known metabolites in metabonomics studies using NMR spectroscopy approaches. This new paradigm is based upon the analysis of the amount of metabolite identification information retrieved from NMR spectra relative to the molecular size of the metabolite. Several new indices are proposed including: metabolite identification efficiency (MIE) and metabolite identification carbon efficiency (MICE), both of which can be easily calculated. These indices, together with some guidelines, can be used to provide a better indication of known metabolite identification confidence in metabonomics studies than existing methods. Since known metabolite identification in untargeted metabonomics studies is one of the key bottlenecks facing the science currently, it is hoped that these concepts based on molecular spectroscopic informatics, will find utility in the field. (C) 2015 Everett. Published by Elsevier B.V. on behalf of the Research Network of Computational and Structural Biotechnology. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).